Structure of PDB 2p2f Chain A Binding Site BS01

Receptor Information
>2p2f Chain A (length=637) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKV
KNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQS
KHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARI
GAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDA
LKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNA
EDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTA
DVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILY
TAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKE
KCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHP
QEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRD
EDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIK
GQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKT
RSGKIMRRILRKIAAGDTSSTLADPGVVEKLLEEKQA
Ligand information
Ligand IDCOA
InChIInChI=1S/C21H36N7O16P3S/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
InChIKeyRGJOEKWQDUBAIZ-IBOSZNHHSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P@@](O)(=O)O[P@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCS
OpenEye OEToolkits 1.5.0CC(C)(CO[P@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCS)O
CACTVS 3.341CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCS
ACDLabs 10.04O=C(NCCS)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
FormulaC21 H36 N7 O16 P3 S
NameCOENZYME A
ChEMBLCHEMBL1213327
DrugBankDB01992
ZINCZINC000008551087
PDB chain2p2f Chain A Residue 990 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB2p2f Biochemical and Crystallographic Analysis of Substrate Binding and Conformational Changes in Acetyl-CoA Synthetase.
Resolution2.58 Å
Binding residue
(original residue number in PDB)		F163 R191 W309 T311 P334 A357 A360 S523 R584 P589
Binding residue
(residue number reindexed from 1)		F158 R186 W304 T306 P329 A352 A355 S518 R579 P584
Annotation score3
Enzymatic activity
Catalytic site (original residue number in PDB) T264 T416 E417 N521 R526 K609
Catalytic site (residue number reindexed from 1) T259 T411 E412 N516 R521 K604
Enzyme Commision number 6.2.1.1: acetate--CoA ligase.
Gene Ontology
Molecular Function
GO:0003987 acetate-CoA ligase activity
GO:0005524 ATP binding
GO:0016208 AMP binding
GO:0016874 ligase activity
GO:0016877 ligase activity, forming carbon-sulfur bonds
GO:0046872 metal ion binding
Biological Process
GO:0006085 acetyl-CoA biosynthetic process
GO:0006935 chemotaxis
GO:0019427 acetyl-CoA biosynthetic process from acetate
Cellular Component
GO:0005829 cytosol

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:2p2f, PDBe:2p2f, PDBj:2p2f
PDBsum2p2f
PubMed17497934
UniProtQ8ZKF6|ACSA_SALTY Acetyl-coenzyme A synthetase (Gene Name=acs)

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